ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide

C18H22FN3O — CID 176938954

IUPACethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide
SMILESCC.CC#CC1=CNCC(Nc2ccc(C)cc2F)=C1C(N)=O
InChIInChI=1S/C16H16FN3O.C2H6/c1-3-4-11-8-19-9-14(15(11)16(18)21)20-13-6-5-10(2)7-12(13)17;1-2/h5-8,19-20H,9H2,1-2H3,(H2,18,21);1-2H3
InChIKeyWWYCARXAWOUHRN-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.82
Rot. Bonds3

About ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide

ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide (PubChem CID 176938954) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide.

Molecular Properties

Compound Nameethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide
PubChem CID176938954
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Nameethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide
SMILESCC.CC#CC1=CNCC(Nc2ccc(C)cc2F)=C1C(N)=O
InChIInChI=1S/C16H16FN3O.C2H6/c1-3-4-11-8-19-9-14(15(11)16(18)21)20-13-6-5-10(2)7-12(13)17;1-2/h5-8,19-20H,9H2,1-2H3,(H2,18,21);1-2H3
InChIKeyWWYCARXAWOUHRN-UHFFFAOYSA-N
XLogP2.82
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyl-3-(2-fluoro-4-methylanilino)-1,2-dihydropyridine-4-carboxamide;ethane
CID 176938915
5-[difluoro(phosphanyl)methyl]-3-(2-fluoro-4-methylanilino)-1,2-dihydropyridine-4-carboxamide
CID 176938948
cyclopropyl-[5-fluoro-3-(2-fluoro-4-methylanilino)-1,2-dihydropyridin-4-yl]methanone
CID 176938892
3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide
CID 176938942
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
4-(2-fluoro-4-methylanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 11482748
2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 143439014
3-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
CID 143220427
2-cyclopropyl-4-fluoro-6-(2-fluoro-4-methylanilino)benzamide
CID 176938951
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019
3-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647070
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide?
The IUPAC name of ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide (CID 176938954) is ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide.
What is the SMILES notation for ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide?
The canonical SMILES for ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide is CC.CC#CC1=CNCC(Nc2ccc(C)cc2F)=C1C(N)=O.
What is the InChIKey of ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide?
The InChIKey is WWYCARXAWOUHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O.C2H6/c1-3-4-11-8-19-9-14(15(11)16(18)21)20-13-6-5-10(2)7-12(13)17;1-2/h5-8,19-20H,9H2,1-2H3,(H2,18,21);1-2H3.
What are the key properties of ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide?
ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide is sourced from PubChem (CID 176938954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).